Interaction of graphene oxide with tannic acid: computational modeling and toxicity mitigation in C. elegans

• Romana Petry,
• James M. de Almeida,
• Francine Côa,
• Felipe Crasto de Lima,
• Diego Stéfani T. Martinez and
• Adalberto Fazzio

Beilstein J. Nanotechnol. 2024, 15, 1297–1311, doi:10.3762/bjnano.15.105

• ; toxicity mitigation; Introduction Graphene oxide (GO) has many potential applications in electronics, advanced materials, bio-medicine, energy, agriculture, and environmental technology [1][2][3]. It consists of a graphene sheet with surface oxygen functional groups such as epoxide, ketone, hydroxy

• regarding the electronic properties of the system, such as the most reactive sites and their interactions. Our findings provided new insights into toxicity mitigation and behavior of GO in the environment, as well as, the safety of application of TA for synthesis and functionalization of this nanomaterial

• mechanisms of toxicity mitigation, we employed a computational workflow that involved studying the interactions between GO and TA at different theoretical levels. Molecular dynamics (MD) simulations were performed using the ReaxFF reactive force field to examine the evolution of TA conformation on the